[gmx-users] on "tcoupl= V-rescale"
acootbrett at yahoo.com
Mon Mar 19 10:13:13 CET 2012
I am using the GROMACS 3.3.3 to practice the lysozyme tutorial of Justin Lemkul http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html.
For each .mdp used in the tutorial, there is "tcoupl = V-rescale".
However if we do not change the value of tcoupl in any .mdp related step, it always fails, and it suggest "ERROR: invalid enum 'V-rescale' for variable tcoupl, using 'No'. Next time use one of: 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen' 'Andersen-interval'".
When I change the tcoupl=no, it always works.
Will you please tell me in which situation use 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen' 'Andersen-interval'" separately.
I am looking forward to getting your reply.
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